PubChemLite - 139356-81-3 (C28H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=NC(=CS3)C4=CC=CC=C4)CNC5=CC=C(C=C5)OC

InChI

InChI=1S/C28H24N4O3S2/c1-18-8-6-7-11-24(18)31-25(33)22(16-29-20-12-14-21(35-2)15-13-20)26(34)32(28(31)36)27-30-23(17-37-27)19-9-4-3-5-10-19/h3-15,17,22,29H,16H2,1-2H3

InChIKey

UENIOGAKHBOSDJ-UHFFFAOYSA-N

Compound name

5-[(4-methoxyanilino)methyl]-1-(2-methylphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.13625	225.6
[M+Na]+	551.11819	233.9
[M-H]-	527.12169	237.2
[M+NH4]+	546.16279	229.3
[M+K]+	567.09213	224.0
[M+H-H2O]+	511.12623	214.9
[M+HCOO]-	573.12717	234.1
[M+CH3COO]-	587.14282	232.1
[M+Na-2H]-	549.10364	220.5
[M]+	528.12842	227.5
[M]-	528.12952	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.13625

225.6

[M+Na]+

551.11819

233.9

[M-H]-

527.12169

237.2

[M+NH4]+

546.16279

229.3

[M+K]+

567.09213

224.0

[M+H-H2O]+

511.12623

214.9

[M+HCOO]-

573.12717

234.1

[M+CH3COO]-

587.14282

232.1

[M+Na-2H]-

549.10364

220.5

[M]+

528.12842

227.5

[M]-

528.12952

227.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

139356-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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